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N U C L E A R • E N E R G Y • A G E N C Y
NUCLEAR SCIENCE COMMITTEE
PENELOPE
A Code System for Monte Carlo
Simulation of Electron and Photon Transport
Eduardo Acosta
Facultad De Matemática, Astronomía y Física
Universidad Nacional de Córdoba
Argentina
Josep Sempau
Institut de Tècniques Energètiques
Universitat Politècnica de Catalunya
Spain
Pursuant to Article 1 of the Convention signed in Paris on 14th December 1960, and which came into force
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− to contribute to sound economic expansion in Member as well as non-member countries in the process
of economic development; and
− to contribute to the expansion of world trade on a multilateral, non-discriminatory basis in accordance
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The original Member countries of the OECD are Austria, Belgium, Canada, Denmark, France, Germany,
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Zealand (29th May 1973), Mexico (18th May 1994), the Czech Republic (21st December 1995), Hungary (7th May
1996), Poland (22nd November 1996), Korea (12th December 1996) and the Slovak Republic (14 December 2000). The
Commission of the European Communities takes part in the work of the OECD (Article 13 of the OECD Convention).
The OECD Nuclear Energy Agency (NEA) was established on 1st February 1958 under the name of the
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first non-European full Member. NEA membership today consists of 27 OECD Member countries: Australia, Austria,
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© OECD 2001
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FOREWORD
The OECD/NEA Data Bank was established in order to promote the effective sharing of data and
software developed in Member countries in the field of nuclear technology and radiation physics
applications. It operates a Computer Program Service (CPS) related to nuclear energy applications.
The software library collects programs, compiles and verifies them in an appropriate computer
environment, ensuring that the computer program package is complete and adequately documented.
Internationally agreed quality assurance methods are used in the verification process.
In order to obtain good results in modelling the behaviour of technological systems two conditions
must be fulfilled:
1. Good quality and validated computer codes and associated basic data libraries should be used.
One area to which special effort has been devoted in recent years is radiation transport. Workshops
and training courses including the use of computer codes have been organised in the field of neutral
particle transport for codes using both deterministic and stochastic methods. The area of charged
particle transport, and in particular electron-photon transport, has received increased attention for a
number of technological and medical applications. At the most recent Monte Carlo 2000 Conference,
held on 23-26 October 2000 in Lisbon, Portugal, about half of the papers covered electron-photon
transport and its application.
A new computer code was recently released to the NEA Data Bank for general distribution:
“PENELOPE, A Code System for Monte Carlo Simulation of Electron and Photon Transport”
developed by Francesc Salvat, José M. Fernández-Varea, Eduardo Acosta and Josep Sempau. This code
began to be widely used by radiation physicists, who requested that a workshop with hands-on training
with the PENELOPE code be organised. The NEA Nuclear Science Committee endorsed this request
and the authors agreed to teach a course covering the physics behind the code and to demonstrate, with
corresponding exercises, how it can be used for practical applications.
These proceedings contain the teaching notes of the workshop and training course held in
November 2001.
iii
Abstract
The computer code system PENELOPE (version 2001) performs Monte Carlo simulation of coupled
electron-photon transport in arbitrary materials for a wide energy range, from a few hundred eV to
about 1 GeV. Photon transport is simulated by means of the standard, detailed simulation scheme.
Electron and positron histories are generated on the basis of a mixed procedure, which combines
detailed simulation of hard events with condensed simulation of soft interactions. A geometry package
called PENGEOM permits the generation of random electron-photon showers in material systems
consisting of homogeneous bodies limited by quadric surfaces, i.e. planes, spheres, cylinders, etc. This
report is intended not only to serve as a manual of the PENELOPE code system, but also to provide
the user with the necessary information to understand the details of the Monte Carlo algorithm.
Keywords: Radiation transport, electron-photon showers, Monte Carlo simulation, sampling algorithms,
quadric geometry
iv
TABLE OF CONTENTS
Preface ............................................................................................................................................... ix
1 Monte Carlo simulation. Basic concepts................................................................................. 1
1.1 Elements of probability theory............................................................................................ 2
1.1.1 Two-dimensional random variables.......................................................................... 5
1.2 Random sampling methods................................................................................................. 6
1.2.1 Random number generator ....................................................................................... 6
1.2.2 Inverse transform method ......................................................................................... 7
1.2.3 Discrete distributions ................................................................................................ 10
1.2.4 Rejection methods .................................................................................................... 13
1.2.5 Two-dimensional variables. Composition methods.................................................. 15
1.3 Monte Carlo integration ...................................................................................................... 18
1.4 Simulation of radiation transport ........................................................................................ 21
1.4.1 Scattering model and probability distribution functions........................................... 21
1.4.2 Generation of random tracks .................................................................................... 24
1.4.3 Particle transport as a Markov process ..................................................................... 26
1.5 Statistical averages and uncertainties.................................................................................. 28
1.6 Variance reduction .............................................................................................................. 30
1.6.1 Interaction forcing .................................................................................................... 31
1.6.2 Splitting and Russian roulette ................................................................................... 32
1.6.3 Other methods........................................................................................................... 33
2 Photon interactions................................................................................................................... 35
2.1 Coherent (Rayleigh) scattering ........................................................................................... 36
2.1.1 Simulation of coherent scattering events .................................................................. 39
2.2 Photoelectric effect ............................................................................................................. 40
2.2.1 Simulation of photoelectron emission ...................................................................... 42
v
2.3 Incoherent (Compton) scattering ........................................................................................ 45
2.3.1 Analytical Compton profiles..................................................................................... 51
2.3.2 Simulation of incoherent scattering events ............................................................... 52
2.4 Electron-positron pair production ....................................................................................... 55
2.4.1 Simulation of pair production events........................................................................ 60
2.5 Attenuation coefficients ...................................................................................................... 63
2.6 Atomic relaxation................................................................................................................ 65
3 Electron and positron interactions.......................................................................................... 69
3.1 Elastic collisions ................................................................................................................. 70
3.1.1 The modified Wentzel (MW) model ........................................................................ 75
3.1.2 Simulation of single elastic events with the MW model .......................................... 80
3.2 Inelastic collisions............................................................................................................... 81
3.2.1 GOS model ............................................................................................................... 85
3.2.2 Differential cross sections......................................................................................... 89
3.2.3 Integrated cross sections ........................................................................................... 92
3.2.4 Stopping power of high-energy electrons and positrons........................................... 96
3.2.5 Simulation of hard inelastic collisions...................................................................... 98
3.3 Bremsstrahlung emission .................................................................................................... 103
3.3.1 The energy-loss scaled DCS ..................................................................................... 103
3.3.2 Integrated cross sections ........................................................................................... 107
3.3.3 Angular distribution of emitted photons................................................................... 109
3.3.4 Simulation of hard radiative events .......................................................................... 112
3.4 Positron annihilation ........................................................................................................... 114
3.4.1 Generation of emitted photons.................................................................................. 116
4 Electron/positron transport mechanics .................................................................................. 119
4.1 Elastic scattering ................................................................................................................. 120
4.1.1 Multiple elastic scattering theory.............................................................................. 120
4.1.2 Mixed simulation of elastic scattering ...................................................................... 121
4.1.3 Simulating with the MW model................................................................................ 127
4.2 Soft energy losses ............................................................................................................... 128
4.2.1 Energy dependence of the soft DCS ......................................................................... 132
vi
4.3 Combined scattering and energy loss.................................................................................. 135
vii
B Numerical tools ......................................................................................................................... 211
B.1 Cubic spline interpolation ................................................................................................... 211
B.2 Numerical quadrature.......................................................................................................... 215
B.2.1 Gauss integration ...................................................................................................... 215
B.2.2 Adaptive bipartition .................................................................................................. 216
C Electron/positron transport in electromagnetic fields........................................................... 217
C.1 Tracking particles in vacuum.............................................................................................. 218
C.1.1 Uniform electric fields .............................................................................................. 220
C.1.2 Uniform magnetic fields ........................................................................................... 222
C.2 Exact tracking in homogeneous magnetic fields................................................................. 224
Bibliography...................................................................................................................................... 227
viii
PREFACE
Radiation transport in matter has been a subject of intense work since the beginning of the
20th century. Today, we know that high-energy photons, electrons and positrons penetrating matter
suffer multiple interactions by which energy is transferred to the atoms and molecules of the material
and secondary particles are produced1. By repeated interaction with the medium, a high-energy particle
originates a cascade of particles which is usually referred to as a shower. After each interaction of a
particle, its energy is reduced and further particles may be generated so that the evolution of the shower
represents an effective degradation in energy. As time goes on, the initial energy is progressively
deposited into the medium, while that remaining is shared by an increasingly larger number of particles.
A reliable description of shower evolution is required in a number of fields. Thus, knowledge of
radiation transport properties is needed for quantitative analysis in surface electron spectroscopies
(Jablonski, 1987; Tofterup, 1986), positron surface spectroscopy (Shultz and Lynn, 1988), electron
microscopy (Reimer, 1985), electron energy loss spectroscopy (Reimer, et al., 1992), electron probe
microanalysis (Heinrich and Newbury, 1991), etc. Detailed information on shower evolution is also
required for the design and quantitative use of radiation detectors (Titus, 1970; Berger and Seltzer,
1972). A field where radiation transport studies play an important sociological role is that of radiation
dosimetry and radiotherapy (Andreo, 1991).
The study of radiation transport problems was initially attempted on the basis of the Boltzmann
transport equation. However, this procedure comes up against considerable difficulties when applied
to limited geometries, with the result that numerical methods based on the transport equation have
only had a certain success in simple geometries, mainly for unlimited and semi-infinite media (see
e.g. Zheng-Ming and Brahme, 1993). At the end of the 1950s, with the availability of computers,
Monte Carlo simulation methods were developed as a powerful alternative to deal with transport
problems. Basically, the evolution of an electron-photon shower is of a random nature, so that this is a
process particularly amenable to Monte Carlo simulation. Detailed simulation, where all the
interactions experienced by a particle are simulated in chronological succession, is exact, i.e. it yields
the same results as the rigorous solution of the transport equation (apart from the inherent statistical
uncertainties).
To our knowledge, the first numerical Monte Carlo simulation of photon transport is that of
Hayward and Hubbell (1954) who generated 67 photon histories using a desk calculator. The simulation
of photon transport is straightforward since the mean number of events in each history is fairly small.
Indeed, the photon is effectively absorbed after a single photoelectric or pair-production interaction or
after a few Compton interactions (say, of the order of 10). With present-day computational facilities,
detailed simulation of photon transport is a simple routine task.
The simulation of electron and positron transport is much more difficult than that of photons.
The main reason is that the average energy loss of an electron in a single interaction is very small (of
the order of a few tens of eV). As a consequence, high-energy electrons suffer a large number of
interactions before being effectively absorbed in the medium. In practice, detailed simulation is feasible
1
In this report, the term particle will be used to designate either photons, electrons or positrons.
ix
only when the average number of collisions per track is not too large (say, up to a few hundred).
Experimental situations which are amenable to detailed simulation are those involving either electron
sources with low initial kinetic energies (up to about 100 keV) or special geometries such as electron
beams impinging on thin foils. For larger initial energies, and thick geometries, the average number of
collisions experienced by an electron until it is effectively stopped becomes very large, and detailed
simulation is very inefficient.
For high-energy electrons and positrons, most of the Monte Carlo codes currently available
[e.g. ETRAN (Berger and Seltzer, 1988), ITS3 (Halbleib, et al., 1992), EGS4 (Nelson, et al., 1985),
EGSnrc (Kawrakow and Rogers, 2000), GEANT (Brun, et al., 1986), MCNP (Briesmeister, 1997), …]
have recourse to multiple scattering theories which allow the simulation of the global effect of a large
number of events in a track segment of a given length (step). Following Berger (1963), these simulation
procedures will be referred to as “condensed” Monte Carlo methods. The multiple scattering theories
implemented in condensed simulation algorithms are only approximate and may lead to systematic
errors, which can be made evident by the dependence of the simulation results on the adopted step
length (Bielajew and Rogers, 1987). To analyse their magnitude, one can perform simulations of the
same arrangement with different step lengths. The results are usually found to stabilise when the step
length is reduced, while computation time increases rapidly, roughly in proportion to the inverse of the
step length. Thus, for each particular problem, one must reach a certain compromise between available
computer time and attainable accuracy. It is also worth noting that, owing to the nature of certain
multiple scattering theories and/or to the particular way they are implemented in the simulation code,
the use of very short step lengths may introduce spurious effects in the simulation results. For instance,
the multiple elastic scattering theory of Molière (1948) which is the model used in EGS4-based
codes, is not applicable to step lengths shorter than a few times the elastic mean free path (see e.g.
Fernández-Varea, et al., 1993b) and multiple elastic scattering has to be switched off when the step
length becomes smaller than this value. As a consequence, stabilisation for short step lengths does not
necessarily imply that simulation results are correct. Condensed schemes also have difficulties in
generating particle tracks in the vicinity of an interface, i.e. a surface separating two media of different
compositions. When the particle moves near an interface, the step length must be kept smaller than the
minimum distance to the interface so as to make sure that the step is completely contained in the initial
medium (Bielajew and Rogers, 1987). This may complicate the code considerably, even for relatively
simple geometries.
In the present report, we describe the version 2001 of PENELOPE, a Monte Carlo algorithm and
computer code for the simulation of coupled electron-photon transport. The name is an acronym that
stands for PENetration and Energy LOss of Positrons and Electrons (photon simulation was introduced
later). The simulation algorithm is based on a scattering model that combines numerical databases
with analytical cross section models for the different interaction mechanisms and is applicable to
energies (kinetic energies in the case of electrons and positrons) from a few hundred eV to ~1 GeV.
Photon transport is simulated by means of the conventional detailed method. The simulation of
electron and positron transport is performed by means of a mixed procedure. Hard interactions, with
scattering angle θ and/or energy loss W greater than pre-selected cut-off values θc and Wc, are
simulated in detail. Soft interactions, with scattering angle or energy loss less than the corresponding
cut-offs, are described by means of multiple scattering approaches. This simulation scheme handles
lateral displacements and interface crossing appropriately and provides a consistent description of energy
straggling. The simulation is stable under variations of the cut-offs θc, Wc and these can be made quite
large, thus speeding up the calculation considerably, without altering the results. A characteristic
feature of our code is that the most delicate parts of the simulation are handled internally; electrons,
positrons and photons are simulated by calling the same subroutines. Thus, from the user’s point of
view, PENELOPE makes the practical simulation of electrons and positrons as simple as that of
photons (although simulating a charged particle may take a longer time).
x
The present version of PENELOPE is the result of continued evolution from the first version,
which was released in 1996. The idea of developing a general-purpose Monte Carlo code, with better
modelling than those available at that time, arose during a short course on radiation transport
simulation given by F. Salvat at the Radiation Metrology Unit, CIEMAT (Madrid), in 1988. The present
version 2001 contains substantial changes/improvements to the previous versions 1996 and 2000.
As for the physics, the model for electron/positron elastic scattering has been revised, bremsstrahlung
emission is now simulated using partial-wave data instead of analytical approximate formulae,
photoelectric absorption in K and L-shells is described from the corresponding partial cross sections,
and fluorescence radiation from vacancies in K and L-shells is now followed. Refinements have also
been introduced in the electron/positron transport mechanics, mostly to account for the energy
dependence of the mean free paths for hard events. The simulation routines have been re-programmed
in a more structured (and readable) way and new example MAIN programs have been written, with a
more flexible input and expanded output.
This report is intended not only to serve as a manual of the simulation package, but also to
provide the user with the necessary information to understand the details of the Monte Carlo algorithm.
In Chapter 1 we give a brief survey of random sampling methods and an elementary introduction to
Monte Carlo simulation of radiation transport. The cross sections adopted in PENELOPE to describe
particle interactions, and the associated sampling techniques, are presented in Chapters 2 and 3.
Chapter 4 is devoted to mixed simulation methods for electron and positron transport. In Chapter 5, a
relatively simple, but effective, method to handle simulation in quadric geometries is presented.
The FORTRAN77 simulation package PENELOPE and other complementary programs, are described
in Chapter 6, which also provides instructions to operate them. Information on relativistic kinematics
and numerical methods is given in Appendices A and B. Finally, Appendix C is devoted to simulation
of electron/positron transport under external, static electric and magnetic fields. The source files of
PENELOPE, the auxiliary programs and the database are supplied on a ZIP-compressed file, which is
distributed by the NEA Data Bank2 and the RSICC3. The code is also available from the authors, but
we would appreciate it if users did try to get the code from these institutions.
In the course of our Monte Carlo research, we have had the fortune of getting much help from
numerous friends and colleagues. Since the mid 1980s, we have benefited from discussions with
D. Liljequist, which gave shape to our first algorithm for simulation of electrons and positrons. We are
particularly grateful to A. Riveros for his enthusiastic and friendly support over the years, and for
guiding us into the field of microanalysis and X-ray simulation. A. Sánchez-Reyes and E. García-Toraño
were the first external users of the code system; they suffered the inconveniences of using continuously
changing preliminary versions of the code without complaining too much. More recently, stimulating
collaboration with A.F. Bielajew has led to substantial improvements in the electron transport
mechanics and in the code organisation. We are deeply indebted to J.H. Hubbell and D.E. Cullen for
kindly providing us with updated information on photon interaction and atomic relaxation data.
Thanks are also due to S.M. Seltzer for sending us his bremsstrahlung energy-loss database. L. Sorbier
generously prepared most of the photoelectric and atomic relaxation database files and worked on the
associated sampling algorithms. We are indebted to many colleagues, especially P. Andreo, for
comments and suggestions, which have been of much help to improve the present version of the code.
Our most sincere appreciation to the members of our research group; X. Llovet, M. Dingfelder,
2
OECD Nuclear Energy Agency Data Bank. Le Seine Saint-Germain, 12 Boulevard des Iles. 92130
Issy-les-Moulineaux, France. E-mail: nea@nea.fr; http://www.nea.fr
3
Radiation Safety Information Computational Center. P.O. Box 2008, Oak Ridge, TN 37831-6362, USA.
E-mail: pdc@ornl.gov; http://www-rsicc.ornl.gov
xi
J. Asenjo and C. Campos. They did much more than chasing bugs through the programs and in this
write-up. Finally, we would like to thank the staff of the NEA Data Bank, particularly E. Sartori, for
kindly organising the first training course on PENELOPE.
Partial support from the Fondo de Investigación Sanitaria (Ministerio de Sanidad y Consumo,
Spain), projects no. 00/1070 and 01/0093, is gratefully acknowledged.
xii
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PENELOPE – A Code System for
Monte Carlo Simulation of Electron
and Photon Transport
Radiation is used in many applications of modern technology. Its proper handling requires competent
knowledge of the basic physical laws governing its interaction with matter. To ensure its safe use,
appropriate tools for predicting radiation fields and doses, as well as pertinent regulations, are
required.
One area of radiation physics that has received much attention concerns electron-photon
transport in matter. PENELOPE is a modern, general-purpose Monte Carlo tool for simulating the
transport of electrons and photons, which is applicable for arbitrary materials and in a wide energy
range. PENELOPE provides quantitative guidance for many practical situations and techniques,
including electron and x-ray spectroscopies, electron microscopy and microanalysis, biophysics,
dosimetry, medical diagnostics and radiotherapy, and radiation damage and shielding.
ISBN 92-64-18475-9